Search

Analytical Chemistry

Working Paper

Procrustes Cross-Validation — a Bridge Between Cross-Validation and Independent Validation Set

Sergey Kucheryavskiy, Sergei Zhilin, Oxana Ye. Rodionova, Alexey L. Pomerantsev

Version 1 posted 20 May 2020

909

Downloads

Theoretical and Computational Chemistry

Working Paper

Validation of AMBER/GAFF for Relative Free Energy Calculations

Lin Song, Tai-Sung Lee, Chun Zhu, Darrin M. York, Kenneth M. Merz Jr.

Version 1 posted 04 February 2019

1,823

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

Algorithmic Analysis of Cahn-Ingold-Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation

Robert M. Hanson, John Mayfield, Mikko J. Vainio, Andrey Yerin, Dmitry Redkin, Sophia Musacchio

Version 1 posted 25 May 2018

1,995

Downloads

Theoretical and Computational Chemistry

Working Paper

Comparing the performance of different AMBER protein forcefields, partial charge assignments, and water models for absolute binding free energy calculations

David Huggins

Version 1 posted 31 January 2022

945

Downloads

Analytical Chemistry

Working Paper

Validation of a Rapid GC-MS Method for Forensic Seized Drug and Ignitable Liquid Screening Applications

Briana Capistran, Edward Sisco

Version 1 posted 25 June 2024

125

Downloads

Theoretical and Computational Chemistry

Working Paper

On The Difficulty of Validating Molecular Generative Models Realistically: A Case Study on Public and Proprietary Data

Koichi Handa, Morgan Thomas, Michiharu Kageyama, Takeshi Iijima, Andreas Bender

Version 2 posted 20 November 2023

758

Downloads

Agriculture and Food Chemistry

Working Paper

Animal Species Identification of Meat Using MALDI-TOF Mass Spectrometry

Jörg Rau, Ekkehard Hiller, Annegret Männig, Martin Dyk, Olivera Wenninger, Philipp Stoll, Gudrun Wibbelt, Pat Schreiter

Version 1 posted 18 March 2021

915

Downloads

2

Citations

Analytical Chemistry

Working Paper

A Template for the Validation of DART-MS for Qualitative Seized Drugs Analysis

Edward Sisco, Amber Burns, Elizabeth Schneider, Laurel Bobka, Ikeanna Ikpeama

Version 1 posted 27 September 2021

330

Downloads

Analytical Chemistry

Working Paper

Validation of an LC-HRMS-based untargeted metabolomics analytical platform for a long-term clinical metabolomics study

Sietske Grijseels, Terje Vasskog, Pia Johansson Heinsvig, Torbjørn Myhre, terkel hansen, Marie Mardal

Version 1 posted 14 February 2024

334

Downloads

Analytical Chemistry

Working Paper

A Multipoint Validation of Quantification in Capillary Electrophoresis Mass Spectrometry Proteomics: Isobaric Multiplexing with Tandem Mass Tags

Laura Rodriguez, Camille Lombard-Banek, Vi Quach, Sam Choi, M. Chiara Manzini, Peter Nemes

Version 1 posted 14 November 2024

144

Downloads

Refine Search

10 results in Validation in Keywords: Validation

Procrustes Cross-Validation — a Bridge Between Cross-Validation and Independent Validation Set

Validation of AMBER/GAFF for Relative Free Energy Calculations

Algorithmic Analysis of Cahn-Ingold-Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation

Comparing the performance of different AMBER protein forcefields, partial charge assignments, and water models for absolute binding free energy calculations

Validation of a Rapid GC-MS Method for Forensic Seized Drug and Ignitable Liquid Screening Applications

On The Difficulty of Validating Molecular Generative Models Realistically: A Case Study on Public and Proprietary Data

Animal Species Identification of Meat Using MALDI-TOF Mass Spectrometry

A Template for the Validation of DART-MS for Qualitative Seized Drugs Analysis

Validation of an LC-HRMS-based untargeted metabolomics analytical platform for a long-term clinical metabolomics study

A Multipoint Validation of Quantification in Capillary Electrophoresis Mass Spectrometry Proteomics: Isobaric Multiplexing with Tandem Mass Tags

10 results in Keywords: Validation